sodium 2-methyl-1,4-dihydronaphthalene-1,4-dione trihydrate hydrogen sulfite

• ChemBase编号: 102591
• 分子式: C11H15NaO8S
• 平均质量: 330.28677
• 单一同位素质量: 330.03853272
• SMILES: O.O.O.[Na+].CC1=CC(=O)c2c(cccc2)C1=O.OS(=O)[O-]
• Canonical SMILES: O=C1C=C(C)C(=O)c2c1cccc2.[O-]S(=O)O.O.O.O.[Na+]
• InChI: InChI=1S/C11H8O2.Na.H2O3S.3H2O/c1-7-6-10(12)8-4-2-3-5-9(8)11(7)13;;1-4(2)3;;;/h2-6H,1H3;;(H2,1,2,3);3*1H2/q;+1;;;;/p-1
• InChIKey: DJASJROISHYKRV-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: sodium 2-methyl-1,4-dihydronaphthalene-1,4-dione trihydrate hydrogen sulfite
• IUPAC传统名: potassium menadione trihydrate bisulfite
• 别名: 2-Methyl-1,4-naphthoquinone sodium bisulfite; MENADIONE SODIUM BISULFITE TRIHYDRATE

登记号

• CAS号: 130-37-0
• EC号: 204-987-0
• PubChem SID: 162089954
• PubChem CID: 44134814

理论计算性质

• Acid pKa: 12.936644
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.8898684
• LogD (pH = 7.4): 1.8898674
• Log P: 1.8898685
• 摩尔折射率: 50.5403 cm^3
• 极化性: 18.667366 Å^3
• 极化表面积: 34.14 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存条件: 0°C, Desiccate, Protect from light
• RTECS编号: QK3682000

详细说明

MP Biomedicals - 02102260

Purity: 63-75%
Water soluble